psrun profile of Gromacs mdrun on Itanium 2 (sm_raft, PME)


PerfSuite Hardware Performance Summary Report

Version      : 1.0
Created      : Mon May 05 11:27:17 AM CDT 2003
Generator    : psprocess 0.1
XML Source   : psrun-pme-profile.3187.xml

Execution Information
============================================================================================
Annotation   : sm_raft, PME, 1000 steps
Date         : Mon May  5 11:25:42 2003
Host         : tg-cs2
User         : perfsuite

Processor and System Information
============================================================================================
Node CPUs    : 2
Vendor       : Intel
Family       : Itanium 2
CPU Revision : 7
Clock (MHz)  : 997.242
Memory (MB)  : 8087.20
Pagesize (KB): 16

Cache Information
============================================================================================
Cache levels : 3
--------------------------------
Level 1
Type         : data
Size (KB)    : 16
Linesize (B) : 64
Assoc        : 4
Type         : instruction
Size (KB)    : 16
Linesize (B) : 64
Assoc        : 4
--------------------------------
Level 2
Type         : unified
Size (KB)    : 256
Linesize (B) : 128
Assoc        : 8
--------------------------------
Level 3
Type         : unified
Size (KB)    : 3072
Linesize (B) : 128
Assoc        : 12

Profile Information
============================================================================================
Class        : PAPI
Event        : PAPI_TOT_CYC
Threshold    : 1000000
Samples      : 5254005
Domain       : user
Run Time     : 6872.56 (wall clock seconds)
Min Self %   : (all)

File Summary
--------------------------------------------------------------------------------
  Samples   Self %  Total %  File

  2538551   48.32%   48.32%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f
   865132   16.47%   64.78%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c
   850101   16.18%   80.96%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c
   329350    6.27%   87.23%  ??
   155684    2.96%   90.19%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/update.c
   149924    2.85%   93.05%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/ewald_util.c
   134096    2.55%   95.60%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/bondfree.c
    92257    1.76%   97.36%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/flincs.f
    39029    0.74%   98.10%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/mshift.c
    30569    0.58%   98.68%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/fsettle.f
    27563    0.52%   99.21%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/fnbf.c
    16414    0.31%   99.52%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/sim_util.c
     9834    0.19%   99.70%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/calcvir.c
     4971    0.09%   99.80%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/constr.c
     4579    0.09%   99.89%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/pbc.c
     2045    0.04%   99.93%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/libxdrf.c
     1707    0.03%   99.96%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/calcmu.c
     1187    0.02%   99.98%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/nsgrid.c
      347    0.01%   99.99%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/gmxfio.c
      173    0.00%   99.99%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/mdatom.c
      159    0.00%   99.99%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/tpxio.c
      117    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/force.c
       72    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/vcm.c
       57    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/confio.c
       18    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/tgroup.c
       13    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ebin.c
       13    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/kernel/md.c
        8    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/coupling.c
        6    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/invblock.c
        5    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/fftgrid.c
        5    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/smalloc.c
        3    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/symtab.c
        3    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/stat.c
        3    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/nrnb.c
        2    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/kernel/init_sh.c
        2    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/fatal.c
        2    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/tables.c
        2    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/kernel/do_gct.c
        1    0.00%  100.00%  ../../include/vec.h
        1    0.00%  100.00%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/mdebin.c

Function Summary
--------------------------------------------------------------------------------
  Samples   Self %  Total %  Function

  1839543   35.01%   35.01%  inl3130
   541829   10.31%   45.32%  ns5_core
   389741    7.42%   52.74%  inl0100
   355349    6.76%   59.51%  spread_q_bsplines
   213172    4.06%   63.56%  gather_f_bsplines
   200546    3.82%   67.38%  do_longrange
   182691    3.48%   70.86%  make_bsplines
   149924    2.85%   73.71%  ewald_LRcorrection
   112883    2.15%   75.86%  inl3100
   105317    2.00%   77.86%  solve_pme
    92257    1.76%   79.62%  flincs
    82502    1.57%   81.19%  inl3120
    81212    1.55%   82.74%  inl3000
    64739    1.23%   83.97%  do_update_md
    61150    1.16%   85.13%  add_j_to_nblist
    57340    1.09%   86.22%  calc_ke_part

   ... output truncated to limit web page size

File:Line Summary
--------------------------------------------------------------------------------
  Samples   Self %  Total %  File:Line

   329350    6.27%    6.27%  ??:0
   232686    4.43%   10.70%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:269
   174262    3.32%   14.01%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:1274
    99352    1.89%   15.91%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:1490
    99021    1.88%   17.79%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:1550
    87498    1.67%   19.46%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:1496
    84709    1.61%   21.07%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17602
    71767    1.37%   22.43%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:153
    66068    1.26%   23.69%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17607
    64164    1.22%   24.91%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:1499
    64083    1.22%   26.13%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:259
    62594    1.19%   27.32%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17606
    60938    1.16%   28.48%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:165
    58972    1.12%   29.61%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:163
    57323    1.09%   30.70%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17576
    56758    1.08%   31.78%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17603
    56331    1.07%   32.85%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17608
    56158    1.07%   33.92%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:1501
    54869    1.04%   34.96%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/ewald_util.c:211
    52148    0.99%   35.95%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:359
    50610    0.96%   36.92%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17601
    40842    0.78%   37.70%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17600
    40750    0.78%   38.47%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17839
    40164    0.76%   39.24%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:578
    37810    0.72%   39.95%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17847
    37796    0.72%   40.67%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17604
    37292    0.71%   41.38%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17630
    37285    0.71%   42.09%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:487
    36198    0.69%   42.78%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:144
    34974    0.67%   43.45%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17725
    34323    0.65%   44.10%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:584
    33655    0.64%   44.74%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:1491
    31091    0.59%   45.33%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17605
    28149    0.54%   45.87%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17712
    25031    0.48%   46.35%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17842
    24998    0.48%   46.82%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/flincs.f:333
    24505    0.47%   47.29%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17563
    24269    0.46%   47.75%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:565
    23932    0.46%   48.21%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:470
    23441    0.45%   48.65%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:469
    22884    0.44%   49.09%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17733
    22883    0.44%   49.52%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17555
    22679    0.43%   49.95%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:141
    22086    0.42%   50.37%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:562
    21751    0.41%   50.79%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17638
    21748    0.41%   51.20%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17639
    21283    0.41%   51.61%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:275
    21279    0.41%   52.01%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:143
    21053    0.40%   52.41%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:538
    20385    0.39%   52.80%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/update.c:113
    20318    0.39%   53.19%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:482
    20050    0.38%   53.57%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/update.c:117
    20046    0.38%   53.95%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:573
    18993    0.36%   54.31%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17611
    18956    0.36%   54.67%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17645
    18834    0.36%   55.03%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17820
    18187    0.35%   55.38%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:154
    17678    0.34%   55.71%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:367
    17347    0.33%   56.04%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/ewald_util.c:151
    17307    0.33%   56.37%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:465
    16281    0.31%   56.68%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17640
    15743    0.30%   56.98%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17622
    15727    0.30%   57.28%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17625
    15025    0.29%   57.57%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:467
    14830    0.28%   57.85%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/ns.c:471
    13989    0.27%   58.12%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:16596
    13901    0.26%   58.38%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/pme.c:468
    13816    0.26%   58.65%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:14897
    13717    0.26%   58.91%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/update.c:783
    13564    0.26%   59.16%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17691
    13523    0.26%   59.42%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/update.c:502
    13409    0.26%   59.68%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17666
    12742    0.24%   59.92%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17629
    12653    0.24%   60.16%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17844
    12611    0.24%   60.40%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/mdlib/update.c:781
    12602    0.24%   60.64%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17632
    12600    0.24%   60.88%  /home/perfsuite/apps/gromacs/gromacs-3.1.4/src/gmxlib/innerf.f:17848

   ... output truncated to limit web page size


PerfSuite
National Center for Supercomputing Applications
University of Illinois at Urbana-Champaign